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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 1653-16-3, 3-(iodomethyl)heptane, Heptane, 3-(iodomethyl)-, 2-ethyl-1-iodohexane, 2-ethylhexyliodide, Einecs 216-720-5
    Molecular Formula
    C8H17I
    Molecular Weight
    240.12  g/mol
    InChI Key
    WNPGSEJRPYSCDQ-UHFFFAOYSA-N
    CAS 1653-16-3
    1 2D Structure

    CAS 1653-16-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(iodomethyl)heptane
    2.1.2 InChI
    InChI=1S/C8H17I/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
    2.1.3 InChI Key
    WNPGSEJRPYSCDQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC(CC)CI
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1653-16-3

    2. 3-(iodomethyl)heptane

    3. Heptane, 3-(iodomethyl)-

    4. 2-ethyl-1-iodohexane

    5. 2-ethylhexyliodide

    6. Einecs 216-720-5

    7. Starbld0009825

    8. 2-ethylhexyl Iodide, 97%

    9. Schembl868002

    10. Dtxsid10883705

    11. Akos009156712

    12. Db-043613

    13. Ft-0633735

    14. J-802083

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 240.12 g/mol
    Molecular Formula C8H17I
    XLogP35
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count5
    Exact Mass240.03750 g/mol
    Monoisotopic Mass240.03750 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity52.5
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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